4-[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]butanoic acid

• ChemBase ID: 204061
• Molecular Formular: C19H17NO6
• Molecular Mass: 355.34138
• Monoisotopic Mass: 355.10558727
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2cccc1)NCCCC(=O)O
• InChI: InChI=1S/C19H17NO6/c21-17(20-9-3-6-18(22)23)11-25-12-7-8-14-13-4-1-2-5-15(13)19(24)26-16(14)10-12/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,20,21)(H,22,23)
• InChIKey: NSJITANYHLJYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]butanoic acid
• IUPAC Traditional name: 4-[2-({6-oxobenzo[c]chromen-3-yl}oxy)acetamido]butanoic acid

Database IDs

• PubChem SID: 164259971
• PubChem CID: 1767656

CALCULATED PROPERTIES

• Acid pKa: 3.7926476
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.04326697
• LogD (pH = 7.4): -1.5997134
• Log P: 1.6660302
• Molar Refractivity: 91.7448 cm^3
• Polarizability: 36.570267 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds